2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C20H22FN3O3S2 — CID 42126904

IUPAC2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESC[C@@H]1Cc2nc(SCC(=O)NC[C@@H]3CCCO3)n(-c3ccc(F)cc3)c(=O)c2S1
InChIInChI=1S/C20H22FN3O3S2/c1-12-9-16-18(29-12)19(26)24(14-6-4-13(21)5-7-14)20(23-16)28-11-17(25)22-10-15-3-2-8-27-15/h4-7,12,15H,2-3,8-11H2,1H3,(H,22,25)/t12-,15+/m1/s1
InChIKeyCTKCQBVXKMIEOW-DOMZBBRYSA-N
MW435.55 g/mol
LogP2.80
Rot. Bonds6

About 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 42126904) has the molecular formula C20H22FN3O3S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID42126904
Molecular FormulaC20H22FN3O3S2
Molecular Weight435.55 g/mol
Exact Mass435.11
IUPAC Name2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESC[C@@H]1Cc2nc(SCC(=O)NC[C@@H]3CCCO3)n(-c3ccc(F)cc3)c(=O)c2S1
InChIInChI=1S/C20H22FN3O3S2/c1-12-9-16-18(29-12)19(26)24(14-6-4-13(21)5-7-14)20(23-16)28-11-17(25)22-10-15-3-2-8-27-15/h4-7,12,15H,2-3,8-11H2,1H3,(H,22,25)/t12-,15+/m1/s1
InChIKeyCTKCQBVXKMIEOW-DOMZBBRYSA-N
XLogP2.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3236056
2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 3236062
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236172
2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-fluorophenyl)acetamide
CID 3239552
N-(2,4-difluorophenyl)-2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3242574
1-methyl-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 16832360
N-(4-fluorophenyl)-1-methyl-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,6-dihydropyrimidine-5-carboxamide
CID 18572147
N-(2-fluorophenyl)-2-({3-methyl-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 22430794
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3244064
N-(4-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7475454
N-(2,4-difluorophenyl)-2-({3-ethyl-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 22430844
2-((2-morpholino-2-oxoethyl)thio)-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155101

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 42126904) is 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is C[C@@H]1Cc2nc(SCC(=O)NC[C@@H]3CCCO3)n(-c3ccc(F)cc3)c(=O)c2S1.
What is the InChIKey of 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is CTKCQBVXKMIEOW-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H22FN3O3S2/c1-12-9-16-18(29-12)19(26)24(14-6-4-13(21)5-7-14)20(23-16)28-11-17(25)22-10-15-3-2-8-27-15/h4-7,12,15H,2-3,8-11H2,1H3,(H,22,25)/t12-,15+/m1/s1.
What are the key properties of 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 435.55 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 42126904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).